10146603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 17 17 17 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 37 37 39 39 40 41 42 42 43 43 44 36 38 40 41 25 29 19 34 12 17 18 15 16 20 19 30 31 26 28 34 13 14 19 15 45 46 16 47 48 49 50 51 52 21 53 54 22 55 56 23 57 58 24 59 60 24 61 62 25 63 64 65 66 26 27 67 68 32 33 29 69 70 71 72 73 74 75 76 77 78 36 79 37 80 35 39 81 82 38 38 83 40 41 42 43 44 84 44 85 86 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 25 5 23 26 27 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 3.732 2 9.4641 9.4641 4.9641 6.0038 8.4641 7.0962 6.3301 4.8301 6.9641 6.3301 7.1962 5.4641 7.1962 5.4641 8.0359 6.9225 5.8301 6.3301 8.8019 7.6886 5.4641 8.6283 5.4641 6.4641 4.5981 6.4641 5.4641 4.3301 4.3301 4.5981 3.732 7.9641 8.4641 3.732 2.866 2.866 9.4641 9.9641 9.9641 10.9641 10.9641 11.4641 7.8067 7.4082 5.252 4.8535 7.4082 7.8067 4.8535 5.252 7.7259 8.5108 6.6125 6.3399 6.5422 6.9407 9.1119 9.3845 7.9986 7.2136 5.252 4.8535 9.2483 8.7359 7.0467 6.3564 6.3564 7.0467 4.8815 5.5718 4.8671 4.0201 3.7932 3.7932 4.0201 4.8671 5.135 3.732 7.8815 8.5718 2.3291 11.2741 11.2741 12.0841 1.3469 0.3469 -1.6531 -5.1172 -2.5192 4.6977 -1.6531 3.4896 0.8469 3.7129 -2.5192 2.8469 2.3469 2.3469 1.3469 1.3469 3.1476 4.4744 3.7129 -0.1531 3.7904 5.1172 -0.6531 4.7752 -1.6531 -1.6531 -1.1531 -3.3852 -3.3852 4.5789 2.8469 -0.1531 -1.6531 -2.5192 -3.3852 0.3469 -1.1531 -0.1531 -3.3852 -2.5192 -4.2512 -2.5192 -4.2512 -3.3852 2.2392 2.9295 2.9295 2.2392 0.7642 1.4545 1.4545 0.7642 2.6107 2.7491 5.0114 4.2624 -0.7358 -0.0455 3.2535 4.0025 5.6542 5.5158 -0.0705 -0.7608 4.7752 5.3858 -1.4411 -1.0426 -3.9958 -3.5972 -3.5972 -3.9958 4.8889 5.1158 4.2689 3.1569 2.3099 2.5369 0.1569 -2.2731 -3.5972 -3.9958 -1.4631 -1.9822 -4.7882 -3.3852 3 8 8 8 8 8 8 8 8 8 8 8 8 25 27 27 32 33 36 37 39 39 40 41 42 43 23 32 33 36 37 38 38 40 41 42 43 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 967 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000700000000000000000000000000000000003C78B1020000000000014000001E02000000000CCEE19826320083000400880221521000020000200500088A41880A880A663281F73997300026C60198A8079CC8E08E84000020008100040800004001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)-1-oxoethyl]-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-<I>N</I>,<I>N</I>-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[4-[2-[2,6-bis(chloranyl)phenyl]ethanoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H42Cl4N4O3/c1-38(2)31(43)32(41-14-4-3-5-15-41)11-16-39(17-12-32)18-13-33(24-9-10-28(36)29(37)21-24)23-40(19-20-44-33)30(42)22-25-26(34)7-6-8-27(25)35/h6-10,21H,3-5,11-20,22-23H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBLDDTISJNDPSW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 684.198152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H42Cl4N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 684.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C=CC=C3Cl)Cl)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C=CC=C3Cl)Cl)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.201102 44 1 0 1 0 0 0 0 1 -1